N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide

C27H26N2O — CID 5236102

IUPACN-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N2O/c1-3-15-29(27(30)25-14-13-23-10-4-5-11-24(23)18-25)20-26-12-7-16-28(26)19-22-9-6-8-21(2)17-22/h3-14,16-18H,1,15,19-20H2,2H3
InChIKeyNVBMPRGZYJQTNN-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.83
Rot. Bonds7

About N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide

N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide (PubChem CID 5236102) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
PubChem CID5236102
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC NameN-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H26N2O/c1-3-15-29(27(30)25-14-13-23-10-4-5-11-24(23)18-25)20-26-12-7-16-28(26)19-22-9-6-8-21(2)17-22/h3-14,16-18H,1,15,19-20H2,2H3
InChIKeyNVBMPRGZYJQTNN-UHFFFAOYSA-N
XLogP5.83
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3960891
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide
CID 3639052
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42663050
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810182
2-chloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 3532882
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 5005716
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-2-carboxamide
CID 3392839
4-bromo-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3566076
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]naphthalene-2-carboxamide
CID 3541822
3-(2-bromophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4243859
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
CID 3641435
ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]acetate
CID 5041533

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide?
The IUPAC name of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide (CID 5236102) is N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide?
The canonical SMILES for N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide is C=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide?
The InChIKey is NVBMPRGZYJQTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c1-3-15-29(27(30)25-14-13-23-10-4-5-11-24(23)18-25)20-26-12-7-16-28(26)19-22-9-6-8-21(2)17-22/h3-14,16-18H,1,15,19-20H2,2H3.
What are the key properties of N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide?
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylnaphthalene-2-carboxamide is sourced from PubChem (CID 5236102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).